Quantification of pharmaceutical compounds in wastewater samples by near infrared spectroscopy (NIR)

• Published in: Talanta (Oxford) 2019-03, Vol.194 (C), p.507-513
• Main Authors: Quintelas, C., Mesquita, D.P., Ferreira, E.C., Amaral, A.L.
• Format: Article
• Language: English
• Subjects: NIR spectroscopy; PCA; Pharmaceuticals; PLS
• ISSN: 0039-9140; 1873-3573
• DOI: 10.1016/j.talanta.2018.10.076

The quantification of pollutants, as pharmaceuticals, in wastewater is an issue of special concern. Usually, typical methods to quantify these products are time and reagent consuming. This paper describes the development and validation of a Fourier transform near-infrared (FT-NIR) spectroscopy methodology for the quantification of pharmaceuticals in wastewaters. For this purpose, 276 samples obtained from an activated sludge wastewater treatment process were analysed in the range of 200 cm−1 to 14,000 cm−1, and further treated by chemometric techniques to develop and validate the quantification models. The obtained results were found adequate for the prediction of ibuprofen, sulfamethoxazole, 17β-estradiol and carbamazepine with coefficients of determination (R2) around 0.95 and residual prediction deviation (RPD) values above four, for the overall (training and validation) data points. These results are very promising and confirm that this technology can be seen as an alternative for the quantification of pharmaceuticals in wastewater. [Display omitted] •NIR was evaluated as a rapid method to measure pharmaceuticals in aqueous solutions.•A new chemometric approach was used to calibrate the data.•The models were able to predict IBU, CRB, E2, EE2 and SMX with high R2 coefficients.•Results showed that this technique can be used to quantify pharmaceuticals in water.